9DTW
Co-crystal structure of the ternary complex of human FKBP12, QDPR and Compound 4
This is a non-PDB format compatible entry.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Dihydropteridine reductase | polymer | 245 | 25873.5 | 1 | UniProt (P09417) Pfam (PF00106) | Homo sapiens (human) | HDHPR,Quinoid dihydropteridine reductase,Short chain dehydrogenase/reductase family 33C member 1 |
| 2 | B (B) | Peptidyl-prolyl cis-trans isomerase FKBP1A | polymer | 109 | 12054.8 | 1 | UniProt (P62942) Pfam (PF00254) | Homo sapiens (human) | PPIase FKBP1A,12 kDa FK506-binding protein,12 kDa FKBP,FKBP-12,Calstabin-1,FK506-binding protein 1A,FKBP-1A,Immunophilin FKBP12,Rotamase |
| 3 | C (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) PubChem (753) | |||
| 4 | D (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) PubChem (312) | |||
| 5 | E (B) | (2S)-N-[(2R)-1-({[(1R)-6-(4-[(4S)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-6-{[(1S)-3-methyl-1-(1H-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide | non-polymer | 922.1 | 1 | Chemie (A1BB9) | |||
| 6 | F, G (A, B) | water | water | 18.0 | 374 | Chemie (HOH) |
Sequence modifications
A: 1 - 244 (UniProt: P09417)
B: 0 - 107 (UniProt: P62942)
| PDB | External Database | Details |
|---|---|---|
| Gly 0 | - | expression tag |
| PDB | External Database | Details |
|---|---|---|
| Ser -1 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 37928.3 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 1049.7 | |
| All* | Total formula weight | 38978.0 |
